Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1nc2ccc(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)cc2c(=O)n1C
InChiKey
RGKVKDJZIMPEES-UHFFFAOYSA-N
Route Content Hash
2558588b391e6fb3f37e6d6bebda9f9398563e97cbcec23943fa87f668f21da9
Route Signature
47b650ca0d82ec090dce0e64a070c9885fd9f30b3b7d7716b56c278ee0639019
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwwe00ulzfdd1xnqhirb",
"signature": "47b650ca0d82ec090dce0e64a070c9885fd9f30b3b7d7716b56c278ee0639019",
"contentHash": "2558588b391e6fb3f37e6d6bebda9f9398563e97cbcec23943fa87f668f21da9",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fvn011aboddw6un38w4",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00268",
"moleculeId": "v2bfo1oxwjsq8c06qph45hjd",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v2bfo1oxwjsq8c06qph45hjd",
"inchikey": "RGKVKDJZIMPEES-UHFFFAOYSA-N",
"smiles": "CSc1nc2ccc(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)cc2c(=O)n1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwwf00umzfddbc4papx1",
"routeId": "cmisbzwwe00ulzfdd1xnqhirb",
"moleculeId": "v2bfo1oxwjsq8c06qph45hjd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118261A1;0274;699622\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:5]2[n:4][c:3]([S:2][CH3:1])[n:35]([CH3:36])[c:33](=[O:34])[c:32]2[cH:31]1.[NH2:9][c:10]1[c:11]([CH3:12])[cH:13][cH:14][c:15]([NH:16][C:17](=[O:18])[c:19]2[cH:20][c:21]([C:22]([CH3:23])([CH3:24])[C:25]#[N:26])[cH:27][cH:28][cH:29]2)[cH:30]1>C1COCCO1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([NH:9][c:10]3[c:11]([CH3:12])[cH:13][cH:14][c:15]([NH:16][C:17](=[O:18])[c:19]4[cH:20][c:21]([C:22]([CH3:23])([CH3:24])[C:25]#[N:26])[cH:27][cH:28][cH:29]4)[cH:30]3)[cH:31][c:32]2[c:33](=[O:34])[n:35]1[CH3:36]\"}",
"molecule": {
"id": "v2bfo1oxwjsq8c06qph45hjd",
"inchikey": "RGKVKDJZIMPEES-UHFFFAOYSA-N",
"smiles": "CSc1nc2ccc(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)cc2c(=O)n1C"
},
"children": [
{
"id": "cmisbzwwf00unzfddlxb7iwsm",
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"moleculeId": "q6e9jn7n8z0pxua5313hxqz9",
"parentId": "cmisbzwwf00umzfddbc4papx1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118261A1;0323;699650\",\"rsmi\":\"I[CH3:1].[S:2]=[c:3]1[nH:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[c:12](=[O:13])[n:14]1[CH3:15]>CC(C)=O.[Na+].O>[CH3:1][S:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[c:12](=[O:13])[n:14]1[CH3:15]\"}",
"molecule": {
"id": "q6e9jn7n8z0pxua5313hxqz9",
"inchikey": "UBSVWSDJDOKLAS-UHFFFAOYSA-N",
"smiles": "CSc1nc2ccc(Br)cc2c(=O)n1C"
},
"children": [
{
"id": "cmisbzwwf00upzfdduf3ywg47",
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"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzwwf00unzfddlxb7iwsm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzwwf00uqzfdd26ug49sj",
"routeId": "cmisbzwwe00ulzfdd1xnqhirb",
"moleculeId": "ynwltc7adwm283p2v9xwsm2n",
"parentId": "cmisbzwwf00unzfddlxb7iwsm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118261A1;0322;699649\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[NH2:12].[CH3:1][N:2]=[C:13]=[S:14]>CC(=O)O>[CH3:1][n:2]1[c:3](=[O:4])[c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2[nH:12][c:13]1=[S:14]\"}",
"molecule": {
"id": "ynwltc7adwm283p2v9xwsm2n",
"inchikey": "LQONJOHKJVJUMX-UHFFFAOYSA-N",
"smiles": "Cn1c(=S)[nH]c2ccc(Br)cc2c1=O"
},
"children": [
{
"id": "cmisbzwwg00uszfddh3m7zhs8",
"routeId": "cmisbzwwe00ulzfdd1xnqhirb",
"moleculeId": "u0znblflsgafqneg4oa35tgj",
"parentId": "cmisbzwwf00uqzfdd26ug49sj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LGDSHSYDSCRFAB-UHFFFAOYSA-N",
"smiles": "CN=C=S"
},
"children": []
},
{
"id": "cmisbzwwg00utzfdd4oiyktif",
"routeId": "cmisbzwwe00ulzfdd1xnqhirb",
"moleculeId": "hm2v92jc4lqtnjgtqub0nx7x",
"parentId": "cmisbzwwf00uqzfdd26ug49sj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hm2v92jc4lqtnjgtqub0nx7x",
"inchikey": "CUKXRHLWPSBCTI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)cc1C(=O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwwf00uozfddc3zybt2s",
"routeId": "cmisbzwwe00ulzfdd1xnqhirb",
"moleculeId": "ft4kg65idk1oyz3ith3b0wd6",
"parentId": "cmisbzwwf00umzfddbc4papx1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118261A1;0283;699626\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[cH:22][cH:21][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][c:12]([C:13]([CH3:14])([CH3:15])[C:16]#[N:17])[cH:18][cH:19][cH:20]2)[cH:5]1>CCO.NN.O.[Pd]>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][c:12]([C:13]([CH3:14])([CH3:15])[C:16]#[N:17])[cH:18][cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "ft4kg65idk1oyz3ith3b0wd6",
"inchikey": "TYVHWMWGBLWDBH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N"
},
"children": [
{
"id": "cmisbzwwf00urzfddbaezvuoi",
"routeId": "cmisbzwwe00ulzfdd1xnqhirb",
"moleculeId": "tu5f15g6acnd576e2odkmf2a",
"parentId": "cmisbzwwf00uozfddc3zybt2s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118261A1;0281;699625\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[cH:13][c:14]([C:15]([CH3:16])([CH3:17])[C:18]#[N:19])[cH:20][cH:21][cH:22]1.[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]([NH2:9])[cH:23][cH:24]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.ClCCl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]2[cH:13][c:14]([C:15]([CH3:16])([CH3:17])[C:18]#[N:19])[cH:20][cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "XIRHXOAKFKJTBC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1[N+](=O)[O-]"
},
"children": [
{
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"moleculeId": "q92eeapqp8tg2s8x7w0v0axd",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118261A1;0279;699624\",\"rsmi\":\"C[O:13][C:11]([c:10]1[cH:9][cH:8][cH:7][c:6]([C:2]([CH3:1])([CH3:3])[C:4]#[N:5])[cH:14]1)=[O:12]>C1CCOC1.CO.O.O.[Li+].O>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1\"}",
"molecule": {
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"inchikey": "VSCTXXVTZNQKAX-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1cccc(C(=O)O)c1"
},
"children": [
{
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"molecule": {
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},
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}
]
},
{
"id": "cmisbzwwg00uvzfddeb1muewm",
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"molecule": {
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"inchikey": "GDIIPKWHAQGCJF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1[N+](=O)[O-]"
},
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}
]
}
]
}
]
}
}